2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile

C13H9FN2O — CID 135293543

IUPAC2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile
SMILESCOc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C13H9FN2O/c1-17-12-4-11(7-16-8-12)9-2-3-10(6-15)13(14)5-9/h2-5,7-8H,1H3
InChIKeyFVBMFJXHKCDQKV-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.77
Rot. Bonds2

About 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile

2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile (PubChem CID 135293543) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile
PubChem CID135293543
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile
SMILESCOc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C13H9FN2O/c1-17-12-4-11(7-16-8-12)9-2-3-10(6-15)13(14)5-9/h2-5,7-8H,1H3
InChIKeyFVBMFJXHKCDQKV-UHFFFAOYSA-N
XLogP2.77
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile (CID 135293543) is 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile is COc1cncc(-c2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile?
The InChIKey is FVBMFJXHKCDQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c1-17-12-4-11(7-16-8-12)9-2-3-10(6-15)13(14)5-9/h2-5,7-8H,1H3.
What are the key properties of 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile?
2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile has a molecular weight of 228.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(5-methoxy-3-pyridinyl)benzonitrile is sourced from PubChem (CID 135293543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).